N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

C11H16BrNO3S — CID 55014212

IUPACN-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S/c1-13(17(14,15)7-6-16-2)9-10-4-3-5-11(12)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIONWQLMUMSKLBH-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.86
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (PubChem CID 55014212) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
PubChem CID55014212
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S/c1-13(17(14,15)7-6-16-2)9-10-4-3-5-11(12)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyIONWQLMUMSKLBH-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61067284
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175265
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
N-[(3-fluorophenyl)methyl]-N-methyl-2-(methylamino)ethanesulfonamide
CID 54973713
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61128007
4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61125461
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (CID 55014212) is N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is COCCS(=O)(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The InChIKey is IONWQLMUMSKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-13(17(14,15)7-6-16-2)9-10-4-3-5-11(12)8-10/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is sourced from PubChem (CID 55014212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).